methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-2-cyclohexa-1,5-dien-1-ylacetate

C25H25NO3 — CID 143459590

IUPACmethyl 2-(1-benzyl-2-methylindol-4-yl)oxy-2-cyclohexa-1,5-dien-1-ylacetate
SMILESCOC(=O)C(Oc1cccc2c1cc(C)n2Cc1ccccc1)C1=CCCC=C1
InChIInChI=1S/C25H25NO3/c1-18-16-21-22(26(18)17-19-10-5-3-6-11-19)14-9-15-23(21)29-24(25(27)28-2)20-12-7-4-8-13-20/h3,5-7,9-16,24H,4,8,17H2,1-2H3
InChIKeyRJGYGHJISLRIDA-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.19
Rot. Bonds6

About methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-2-cyclohexa-1,5-dien-1-ylacetate

methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-2-cyclohexa-1,5-dien-1-ylacetate (PubChem CID 143459590) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-2-cyclohexa-1,5-dien-1-ylacetate.

Molecular Properties

Compound Namemethyl 2-(1-benzyl-2-methylindol-4-yl)oxy-2-cyclohexa-1,5-dien-1-ylacetate
PubChem CID143459590
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Namemethyl 2-(1-benzyl-2-methylindol-4-yl)oxy-2-cyclohexa-1,5-dien-1-ylacetate
SMILESCOC(=O)C(Oc1cccc2c1cc(C)n2Cc1ccccc1)C1=CCCC=C1
InChIInChI=1S/C25H25NO3/c1-18-16-21-22(26(18)17-19-10-5-3-6-11-19)14-9-15-23(21)29-24(25(27)28-2)20-12-7-4-8-13-20/h3,5-7,9-16,24H,4,8,17H2,1-2H3
InChIKeyRJGYGHJISLRIDA-UHFFFAOYSA-N
XLogP5.19
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-2-cyclohexa-1,5-dien-1-ylacetate with MolForge

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Related Compounds

methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate
CID 59170301
benzyl (2R)-2-(1-benzyl-2-methylindol-4-yl)oxypropanoate
CID 10573011
1-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-(4-methylpentan-2-yloxy)indole
CID 143459723
2-(1-benzyl-2-methylindol-4-yl)oxy-2-fluorobutanoic acid
CID 158658145
1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole
CID 58896000
dibenzyl 2-[(1-benzyl-2-methylindol-4-yl)methyl]propanedioate
CID 71193811
2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid
CID 68910046
methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate
CID 18522132
2-(4-methoxy-2-methylindol-1-yl)acetic acid
CID 18735254
[1-benzyl-4-[(2S)-butan-2-yl]oxyindol-2-yl]-pyrrolidin-1-ylmethanone
CID 93077137
(1-benzyl-4-butan-2-yloxyindol-2-yl)-pyrrolidin-1-ylmethanone
CID 42666991
methyl 2-(1-benzyl-2-cyclopropylindol-4-yl)oxyacetate
CID 10568807

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-2-cyclohexa-1,5-dien-1-ylacetate?
The IUPAC name of methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-2-cyclohexa-1,5-dien-1-ylacetate (CID 143459590) is methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-2-cyclohexa-1,5-dien-1-ylacetate.
What is the SMILES notation for methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-2-cyclohexa-1,5-dien-1-ylacetate?
The canonical SMILES for methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-2-cyclohexa-1,5-dien-1-ylacetate is COC(=O)C(Oc1cccc2c1cc(C)n2Cc1ccccc1)C1=CCCC=C1.
What is the InChIKey of methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-2-cyclohexa-1,5-dien-1-ylacetate?
The InChIKey is RJGYGHJISLRIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-18-16-21-22(26(18)17-19-10-5-3-6-11-19)14-9-15-23(21)29-24(25(27)28-2)20-12-7-4-8-13-20/h3,5-7,9-16,24H,4,8,17H2,1-2H3.
What are the key properties of methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-2-cyclohexa-1,5-dien-1-ylacetate?
methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-2-cyclohexa-1,5-dien-1-ylacetate has a molecular weight of 387.48 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-2-cyclohexa-1,5-dien-1-ylacetate is sourced from PubChem (CID 143459590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).